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ASINEX-ZINC04926092

 MMsINC code: MMs00404655
Type: Tautomer
Formula: C23H26FN7
SMILES:   Fc1ccccc1N1CCN(CC1)C(c1ccc(cc1)C#N)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H26FN7/c1-23(2,3)31-22(26-27-28-31)21(18-10-8-17(16-25)9-11-18)30-14-12-29(13-15-30)20-7-5-4-6-19(20)24/h4-11,21H,12-15H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.508 g/mol  logS: -4.19877  SlogP: 3.75748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115168  Sterimol/B1: 2.75133  Sterimol/B2: 2.89005  Sterimol/B3: 5.8373
  Sterimol/B4: 11.2839  Sterimol/L: 16.1349 
 
 Surface and Volume Properties
  Accessible surface: 669.576  Positive charged surface: 379.834  Negative charged surface: 257.321  Volume: 403.25
  Hydrophobic surface: 513.181  Hydrophilic surface: 156.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00404654
ASINEX-ZINC04926092